CID 11505008

Calpain inhibitor iv

Structural Information

Molecular Formula
C30H40FN3O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40FN3O6/c1-19(2)14-25(28(37)32-24(27(36)17-31)16-21-10-12-23(35)13-11-21)33-29(38)26(15-20(3)4)34-30(39)40-18-22-8-6-5-7-9-22/h5-13,19-20,24-26,35H,14-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
JCRSHQCFRMCMOC-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

133
Patents

557.2901 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.29738 238.3
[M+Na]+ 580.27932 233.7
[M-H]- 556.28282 239.5
[M+NH4]+ 575.32392 239.3
[M+K]+ 596.25326 233.4
[M+H-H2O]+ 540.28736 227.1
[M+HCOO]- 602.28830 250.7
[M+CH3COO]- 616.30395 260.8
[M+Na-2H]- 578.26477 228.0
[M]+ 557.28955 238.1
[M]- 557.29065 238.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe